2-amino-N-[(4-fluorophenyl)methyl]ethane-1-sulfonamide hydrochloride

• ChemBase ID: 258487
• Molecular Formular: C9H14ClFN2O2S
• Molecular Mass: 268.7360632
• Monoisotopic Mass: 268.0448546
• SMILES: S(=O)(=O)(NCc1ccc(F)cc1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H13FN2O2S.ClH/c10-9-3-1-8(2-4-9)7-12-15(13,14)6-5-11;/h1-4,12H,5-7,11H2;1H
• InChIKey: HLQPDAWUUFCQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(4-fluorophenyl)methyl]ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[(4-fluorophenyl)methyl]ethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-(4-fluorobenzyl)ethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11809603
• PubChem SID: 164314397
• PubChem CID: 42941923

CALCULATED PROPERTIES

• Acid pKa: 10.966647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7779315
• LogD (pH = 7.4): -1.1715533
• Log P: -0.08919299
• Molar Refractivity: 55.8662 cm^3
• Polarizability: 22.414213 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%